CID 452671

Hept-m

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CC1=CC(=CC=C1)SC2=C(C(=O)NC(=O)N2COCCO)C

InChI

InChI=1S/C15H18N2O4S/c1-10-4-3-5-12(8-10)22-14-11(2)13(19)16-15(20)17(14)9-21-7-6-18/h3-5,8,18H,6-7,9H2,1-2H3,(H,16,19,20)

InChIKey

GBMQKZSGGJRJQY-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 514
Patents: 322.09872 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.10600	171.7
[M+Na]+	345.08794	181.6
[M-H]-	321.09144	174.0
[M+NH4]+	340.13254	183.0
[M+K]+	361.06188	175.3
[M+H-H2O]+	305.09598	163.5
[M+HCOO]-	367.09692	186.0
[M+CH3COO]-	381.11257	202.0
[M+Na-2H]-	343.07339	172.0
[M]+	322.09817	176.7
[M]-	322.09927	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe